1-(2-propylsulfonylphenyl)butan-2-one

C13H18O3S — CID 63199177

IUPAC1-(2-propylsulfonylphenyl)butan-2-one
SMILESCCCS(=O)(=O)c1ccccc1CC(=O)CC
InChIInChI=1S/C13H18O3S/c1-3-9-17(15,16)13-8-6-5-7-11(13)10-12(14)4-2/h5-8H,3-4,9-10H2,1-2H3
InChIKeyCPMUQFIOOJLNNV-UHFFFAOYSA-N
MW254.35 g/mol
LogP2.39
Rot. Bonds6

About 1-(2-propylsulfonylphenyl)butan-2-one

1-(2-propylsulfonylphenyl)butan-2-one (PubChem CID 63199177) has the molecular formula C13H18O3S and a molecular weight of 254.35 g/mol. Its IUPAC name is 1-(2-propylsulfonylphenyl)butan-2-one.

Molecular Properties

Compound Name1-(2-propylsulfonylphenyl)butan-2-one
PubChem CID63199177
Molecular FormulaC13H18O3S
Molecular Weight254.35 g/mol
Exact Mass254.10
IUPAC Name1-(2-propylsulfonylphenyl)butan-2-one
SMILESCCCS(=O)(=O)c1ccccc1CC(=O)CC
InChIInChI=1S/C13H18O3S/c1-3-9-17(15,16)13-8-6-5-7-11(13)10-12(14)4-2/h5-8H,3-4,9-10H2,1-2H3
InChIKeyCPMUQFIOOJLNNV-UHFFFAOYSA-N
XLogP2.39
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(trifluoromethylsulfonyl)phenyl]butan-2-one
CID 63198852
(2-propylsulfonylphenyl)methanamine;hydrochloride
CID 68816477
N-methyl-1-(2-propylsulfonylphenyl)propan-2-amine
CID 63199727
1-methyl-3-(2-propylsulfonylphenyl)urea
CID 117061578
N,3,3-trimethyl-1-(2-propylsulfonylphenyl)butan-2-amine
CID 63198050
N-methyl-1-(2-propylsulfonylphenyl)pentan-2-amine
CID 63199979
N-ethyl-1-(2-propylsulfonylphenyl)pentan-2-amine
CID 63198549
1-bromo-2-propylsulfonylbenzene
CID 54596100
2-(2-propylsulfonylanilino)acetic acid
CID 43453612
N-ethyl-2-propylsulfonylaniline
CID 43453634
6-(2-chlorophenyl)sulfonylhexan-3-one
CID 106807675
6-(2-fluorophenyl)sulfonylhexan-3-one
CID 106807678

Frequently Asked Questions

What is the IUPAC name of 1-(2-propylsulfonylphenyl)butan-2-one?
The IUPAC name of 1-(2-propylsulfonylphenyl)butan-2-one (CID 63199177) is 1-(2-propylsulfonylphenyl)butan-2-one.
What is the SMILES notation for 1-(2-propylsulfonylphenyl)butan-2-one?
The canonical SMILES for 1-(2-propylsulfonylphenyl)butan-2-one is CCCS(=O)(=O)c1ccccc1CC(=O)CC.
What is the InChIKey of 1-(2-propylsulfonylphenyl)butan-2-one?
The InChIKey is CPMUQFIOOJLNNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3S/c1-3-9-17(15,16)13-8-6-5-7-11(13)10-12(14)4-2/h5-8H,3-4,9-10H2,1-2H3.
What are the key properties of 1-(2-propylsulfonylphenyl)butan-2-one?
1-(2-propylsulfonylphenyl)butan-2-one has a molecular weight of 254.35 g/mol, XLogP of 2.39, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-propylsulfonylphenyl)butan-2-one is sourced from PubChem (CID 63199177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).